Compound Detail
CHEMBL5560620
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N=C(N)N[C@H]1CC[C@H](c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
Basic Information
| ChEMBL ID | CHEMBL5560620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBMVOJHQLAWQBW-ZKCHVHJHSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
1.04
ALogP
6
HBA
5
HBD
176.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.18 | 8.254 | 0.7 | 5 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 7.76 | 7.76 | 17.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.666 | nM | 9.18 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 0.7 | nM | 9.15 | Inhibition of GST tagged VIM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 17.5 | nM | 7.76 | Inhibition of GST tagged NDM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Metallo-beta-lactamase type 2 | IC50 | = | 17.5 | nM | 7.76 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 25.5 | nM | 7.59 | Inhibition of GST tagged IMP-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 25.4 | nM | 7.59 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Unchecked | 3 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Pseudomonas aeruginosa | 3 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Escherichia coli | 1 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Serratia marcescens | 1 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine